CAS RN: 709-12-6
1-(cyclopent-1-en-1-yl)-4-methoxybenzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251009 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
709-12-6 / 1-(cyclopenten-1-yl)-4-methoxybenzene
1-(cyclopent-1-en-1-yl)-4-methoxybenzene | DTXSID10297621 | RefChem:226419
Basic Information
CAS
709-12-6
Multi CAS
Yes
Molecular Formula
C12H14O
Molecular Weight
174.240000
Exact Mass
174.104465
SMILES
COC1=CC=C(C=C1)C2=CCCC2
InChI
InChI=1S/C12H14O/c1-13-12-8-6-11(7-9-12)10-4-2-3-5-10/h4,6-9H,2-3,5H2,1H3
InChIKey
DWJLOTABKDTLGT-UHFFFAOYSA-N
Synonyms
1-(cyclopent-1-en-1-yl)-4-methoxybenzene
DTXSID10297621
RefChem:226419
DTXCID50248758
F0701-0013
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.82
TPSA
9.23
LogP / Solubility
WLOGP
3.26
MLOGP
2.87
XLogP3
3.1
Consensus LogP
3.08
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
